Materials Data on Cr8Ni50Mo15W2 by Materials Project

Abstract

W2Mo15Cr8Ni50 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded to two Cr and ten Ni atoms to form WCr2Ni10 cuboctahedra that share corners with two MoCr2Ni10 cuboctahedra, corners with ten NiCr3Ni7MoW cuboctahedra, an edgeedge with one WNi10Mo2 cuboctahedra, edges with five CrNi10MoW cuboctahedra, edges with six MoNi10Mo2 cuboctahedra, edges with twelve NiCr2Ni7Mo3 cuboctahedra, faces with two MoCr2Ni10 cuboctahedra, faces with two CrNi10MoW cuboctahedra, and faces with fourteen NiCr3Ni7MoW cuboctahedra. Both W–Cr bond lengths are 2.57 Å. There are a spread of W–Ni bond distances ranging from 2.53–2.58 Å. In the second W site, W is bonded to two Mo and ten Ni atoms to form WNi10Mo2 cuboctahedra that share a cornercorner with one MoNi10Mo2 cuboctahedra, a cornercorner with one CrCrNi10Mo cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, an edgeedge with one WCr2Ni10 cuboctahedra, edges with four CrNi10MoW cuboctahedra, edges with seven MoCr2Ni10 cuboctahedra, edges with twelve NiCr2Ni7Mo3 cuboctahedra, a faceface with one CrCrNi10Mo cuboctahedra, faces with three MoCrNi10W cuboctahedra, and faces with fourteen NiNi7Mo4W cuboctahedra. There are one shorter (2.58 Å) and one longer (2.61 Å) W–Mo bond lengths. There are a spread of W–Ni bond distances ranging from 2.53–2.59 Å. There are fifteen inequivalent Mo sites. In the first Mo site, Mo is bonded to two Cr and ten Ni atoms to form MoCr2Ni10 cuboctahedra that share a cornercorner with one WCr2Ni10 cuboctahedra, a cornercorner with one MoCrNi10Mo cuboctahedra, corners with ten NiCr3Ni7MoW cuboctahedra, an edgeedge with one WNi10Mo2 cuboctahedra, edges with five CrNi10MoW cuboctahedra, edges with six MoNi10Mo2 cuboctahedra, edges with twelve NiCr2Ni7Mo3 cuboctahedra, a faceface with one WCr2Ni10 cuboctahedra, a faceface with one MoCrNi10Mo cuboctahedra, faces with two CrNi10MoW cuboctahedra, and faces with fourteen NiNi7Mo4W cuboctahedra. There are one shorter (2.54 Å) and one longer (2.57 Å) Mo–Cr bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.53–2.59 Å. In the second Mo site, Mo is bonded to one Mo, one Cr, and ten Ni atoms to form distorted MoCrNi10Mo cuboctahedra that share a cornercorner with one WCr2Ni10 cuboctahedra, a cornercorner with one MoNi10Mo2 cuboctahedra, corners with ten NiCr3Ni7MoW cuboctahedra, edges with five CrNi10MoW cuboctahedra, edges with seven MoNi10Mo2 cuboctahedra, edges with twelve NiCr2Ni7Mo2W cuboctahedra, a faceface with one WCr2Ni10 cuboctahedra, a faceface with one CrNi10MoW cuboctahedra, faces with two MoNi10Mo2 cuboctahedra, and faces with fourteen NiCr3Ni7MoW cuboctahedra. The Mo–Mo bond length is 2.61 Å. The Mo–Cr bond length is 2.50 Å. There are a spread of Mo–Ni bond distances ranging from 2.53–2.62 Å. In the third Mo site, Mo is bonded to two Mo and ten Ni atoms to form MoNi10Mo2 cuboctahedra that share corners with two MoNi10MoW cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, an edgeedge with one WNi10Mo2 cuboctahedra, edges with three CrNi10Mo2 cuboctahedra, edges with eight MoCr2Ni10 cuboctahedra, edges with twelve NiCr2Ni7Mo2W cuboctahedra, faces with four MoNi10MoW cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.57 Å) Mo–Mo bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.54–2.59 Å. In the fourth Mo site, Mo is bonded to two Mo and ten Ni atoms to form MoNi10Mo2 cuboctahedra that share a cornercorner with one MoNi10Mo2 cuboctahedra, a cornercorner with one CrNi10MoW cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, an edgeedge with one WCr2Ni10 cuboctahedra, edges with four CrCrNi10Mo cuboctahedra, edges with seven MoCrNi10Mo cuboctahedra, edges with twelve NiCr2Ni7Mo2W cuboctahedra, a faceface with one CrNi10MoW cuboctahedra, faces with three MoNi10Mo2 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. The Mo–Mo bond length is 2.56 Å. There are a spread of Mo–Ni bond distances ranging from 2.54–2.59 Å. In the fifth Mo site, Mo is bonded to two Mo and ten Ni atoms to form MoNi10Mo2 cuboctahedra that share corners with two MoCrNi10Mo cuboctahedra, corners with ten NiCr3Ni7MoW cuboctahedra, edges with five CrNi10MoW cuboctahedra, edges with seven MoNi10Mo2 cuboctahedra, edges with twelve NiCr2Ni7Mo3 cuboctahedra, faces with four MoCrNi10Mo cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. There are a spread of Mo–Ni bond distances ranging from 2.54–2.59 Å. In the sixth Mo site, Mo is bonded to two Mo and ten Ni atoms to form MoNi10Mo2 cuboctahedra that share a cornercorner with one WNi10Mo2 cuboctahedra, a cornercorner with one MoNi10Mo2 cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with four CrNi10MoW cuboctahedra, edges with eight MoCr2Ni10 cuboctahedra, edges with twelve NiCr2Ni7MoW2 cuboctahedra, a faceface with one WNi10Mo2 cuboctahedra, faces with three MoNi10MoW cuboctahedra, and faces with fourteen NiNi7Mo4W cuboctahedra. The Mo–Mo bond length is 2.55 Å. There are a spread of Mo–Ni bond distances ranging from 2.54–2.59 Å. In the seventh Mo site, Mo is bonded to one W, one Cr, and ten Ni atoms to form MoCrNi10W cuboctahedra that share a cornercorner with one MoNi10MoW cuboctahedra, a cornercorner with one CrCrNi10Mo cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with two WCr2Ni10 cuboctahedra, edges with four CrNi10MoW cuboctahedra, edges with six MoCrNi10Mo cuboctahedra, edges with twelve NiCr2Ni7Mo2W cuboctahedra, a faceface with one WNi10Mo2 cuboctahedra, a faceface with one MoNi10MoW cuboctahedra, faces with two CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr3Ni7MoW cuboctahedra. The Mo–Cr bond length is 2.53 Å. There are a spread of Mo–Ni bond distances ranging from 2.53–2.62 Å. In the eighth Mo site, Mo is bonded to one W, one Mo, and ten Ni atoms to form MoNi10MoW cuboctahedra that share corners with two MoCrNi10W cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with two WCr2Ni10 cuboctahedra, edges with four CrNi10MoW cuboctahedra, edges with six MoCr2Ni10 cuboctahedra, edges with twelve NiCr2Ni7Mo2W cuboctahedra, a faceface with one WNi10Mo2 cuboctahedra, faces with three MoCrNi10W cuboctahedra, and faces with fourteen NiNi7Mo4W cuboctahedra. There are a spread of Mo–Ni bond distances ranging from 2.54–2.60 Å. In the ninth Mo site, Mo is bonded to two Cr and ten Ni atoms to form MoCr2Ni10 cuboctahedra that share a cornercorner with one MoCr2Ni10 cuboctahedra, a cornercorner with one CrCrNi10Mo cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with five CrNi10Mo2 cuboctahedra, edges with seven MoCrNi10Mo cuboctahedra, edges with twelve NiCr2Ni7Mo2W cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.59 Å) Mo–Cr bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.52–2.58 Å. In the tenth Mo site, Mo is bonded to one Mo, one Cr, and ten Ni atoms to form distorted MoCrNi10Mo cuboctahedra that share corners with two MoCr2Ni10 cuboctahedra, corners with ten NiCrNi7Mo3W cuboctahedra, edges with two WCr2Ni10 cuboctahedra, edges with five MoCr2Ni10 cuboctahedra, edges with five CrNi10MoW cuboctahedra, edges with twelve NiNi7Mo5 cuboctahedra, a faceface with one CrNi10Mo2 cuboctahedra, faces with three MoCr2Ni10 cuboctahedra, and faces with fourteen NiCrNi7Mo3W cuboctahedra. The Mo–Mo bond length is 2.61 Å. The Mo–Cr bond length is 2.52 Å. There are a spread of Mo–Ni bond distances ranging from 2.53–2.62 Å. In the eleventh Mo site, Mo is bonded to two Cr and ten Ni atoms to form MoCr2Ni10 cuboctahedra that share corners with two MoCr2Ni10 cuboctahedra, corners with ten NiCrNi7Mo4 cuboctahedra, edges with five CrNi10MoW cuboctahedra, edges with seven MoCr2Ni10 cuboctahedra, edges with twelve NiNi7Mo5 cuboctahedra, faces with two MoCr2Ni10 cuboctahedra, faces with two CrNi10Mo2 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. Both Mo–Cr bond lengths are 2.56 Å. There are a spread of Mo–Ni bond distances ranging from 2.52–2.58 Å. In the twelfth Mo site, Mo is bonded to two Mo and ten Ni atoms to form MoNi10Mo2 cuboctahedra that share corners with two CrNi10Mo2 cuboctahedra, corners with ten NiCrNi7Mo2W2 cuboctahedra, edges with two WCr2Ni10 cuboctahedra, edges with three CrNi10MoW cuboctahedra, edges with seven MoCrNi10Mo cuboctahedra, edges with twelve NiCrNi7Mo3W cuboctahedra, faces with two MoCrNi10Mo cuboctahedra, faces with two CrNi10Mo2 cuboctahedra, and faces with fourteen NiCrNi7Mo3W cuboctahedra. The Mo–Mo bond length is 2.60 Å. There are a spread of Mo–Ni bond distances ranging from 2.53–2.59 Å. In the thirteenth Mo site, Mo is bonded to one Mo, one Cr, and ten Ni atoms to form distorted MoCrNi10Mo cuboctahedra that share a cornercorner with one MoCrNi10Mo cuboctahedra, a cornercorner with one CrNi10Mo2 cuboctahedra, corners with ten NiNi7Mo4W cuboctahedra, edges with four CrCrNi10Mo cuboctahedra, edges with eight MoCr2Ni10 cuboctahedra, edges with twelve NiCr2Ni7Mo3 cuboctahedra, faces with two MoCrNi10Mo cuboctahedra, faces with two CrNi10Mo2 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. The Mo–Mo bond length is 2.65 Å. The Mo–Cr bond length is 2.51 Å. There are a spread of Mo–Ni bond distances ranging from 2.53–2.62 Å. In the fourteenth Mo site, Mo is bonded to one Mo, one Cr, and ten Ni atoms to form distorted MoCrNi10Mo cuboctahedra that share corners with two MoCrNi10Mo cuboctahedra, corners with ten NiCr3Ni7MoW cuboctahedra, edges with two WCr2Ni10 cuboctahedra, edges with five MoCrNi10Mo cuboctahedra, edges with five CrNi10MoW cuboctahedra, edges with twelve NiNi7Mo4W cuboctahedra, a faceface with one CrNi10Mo2 cuboctahedra, faces with three MoCrNi10Mo cuboctahedra, and faces with fourteen NiCrNi7Mo3W cuboctahedra. The Mo–Cr bond length is 2.53 Å. There are a spread of Mo–Ni bond distances ranging from 2.54–2.62 Å. In the fifteenth Mo site, Mo is bonded to one Mo, one Cr, and ten Ni atoms to form distorted MoCrNi10Mo cuboctahedra that share a cornercorner with one MoCr2Ni10 cuboctahedra, a cornercorner with one CrNi10Mo2 cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with four CrNi10MoW cuboctahedra, edges with eight MoNi10Mo2 cuboctahedra, edges with twelve NiCr2Ni7Mo2W cuboctahedra, faces with two MoCrNi10Mo cuboctahedra, faces with two CrNi10Mo2 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. The Mo–Cr bond length is 2.51 Å. There are a spread of Mo–Ni bond distances ranging from 2.53–2.62 Å. There are eight inequivalent Cr sites. In the first Cr site, Cr is bonded to one W, one Mo, and ten Ni atoms to form CrNi10MoW cuboctahedra that share a cornercorner with one MoNi10Mo2 cuboctahedra, a cornercorner with one CrNi10MoW cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with two WCr2Ni10 cuboctahedra, edges with three CrCrNi10Mo cuboctahedra, edges with seven MoCr2Ni10 cuboctahedra, edges with twelve NiCr2Ni7Mo2W cuboctahedra, a faceface with one WCr2Ni10 cuboctahedra, a faceface with one CrNi10MoW cuboctahedra, faces with two MoNi10Mo2 cuboctahedra, and faces with fourteen NiCr3Ni7MoW cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.51–2.57 Å. In the second Cr site, Cr is bonded to one W, one Mo, and ten Ni atoms to form CrNi10MoW cuboctahedra that share corners with two CrNi10MoW cuboctahedra, corners with ten NiNi7Mo4W cuboctahedra, an edgeedge with one CrNi10Mo2 cuboctahedra, edges with two WCr2Ni10 cuboctahedra, edges with nine MoCr2Ni10 cuboctahedra, edges with twelve NiCr2Ni7Mo2W cuboctahedra, a faceface with one WCr2Ni10 cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with two CrNi10MoW cuboctahedra, and